Geometry & MOs

Info

ID:

229481

PubChem CID:

87567807

Reduced:

FSN3O4C25H28 (1)

Stoich.:

ABC3D4E25F28 (1)

Weight, g/mol:

521.155134

ΔHf, kcal/mol:

-124.56

Dipole, Da:

4.5

IP(EA), eV:

 -9.06(-0.43)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

3-[3-[(Z)-[(4S)-4-acetylsulfanyl-1-[(1R)-2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]piperidin-3-ylidene]methyl]pyrazol-1-yl]propanoic acid;hydrochloride

Drug info:

PubChemData

Smile

CC(=O)S[C@H]\1CCN(C/C1=C\C2=NN(C=C2)CCC(=O)O)C(C3=CC=CC=C3F)C(=O)C4CC4

DOS

IR

Vibrations